Research Topic

Computational and Experimental Insights in Redox-Coupled Proton Pumping in Proteins

About this Research Topic

Electron and proton transfer reactions are widespread in chemistry and biology. Proteins involved in key biological processes such as photosynthesis, cell respiration and nitrogen fixation perform multiple electron and proton transfer reactions that are often coupled to hydration/dehydration events and conformational transitions. Understanding such processes is central to the development of novel sustainable energy-generating devices and chemical compounds that can be used to treat diseases caused by protein dysfunction. However, due to difficulties in obtaining dynamical data from structural biology approaches, time-resolved spectroscopy, electrochemical studies and multiscale computations such as molecular dynamics simulations and quantum chemistry are the methods of choice. Computational approaches when combined with biochemical/biophysical experiments allow us to achieve an unparalleled view at high spatial and temporal resolutions and delve deeply into the mechanism of enzymes. In this Research Topic, we will cover the latest developments in the field of redox-coupled proton pumping studied with experimental and/or computational approaches, including new methodological developments and improvements.

Even though reactions involving a single electron and/or a proton are simple, it is extremely challenging to study these at an atomistic level. This is due to the very large number of degrees of freedom and complexity of surroundings that involves very diverse molecules such as lipids, proteins, water and ions. Central questions include: how are long-ranged electron-proton coupling achieved in bioenergetic enzymes with high thermodynamic and kinetic efficiency? What are those microscopic gates and valves that prevent unwanted reactions to occur? Structural approaches such as cryo EM and time-resolved spectroscopic experiments are the methods of choice to study such aspects, combined with multiscale computer simulations utilizing high-performance supercomputing platforms. Such interdisciplinary approaches are key to understand the biological energy transduction and its role in human health, as well as bacteria and other bioenergetics systems.

Reviews and Original Research articles are welcome on the topics mentioned below:

 • Theory, modeling and experiments of proton-coupled electron transfer (PCET) events, in chemistry and biology
 • Modeling and simulations of enzymes catalyzing electron and proton transfer
 • Long-ranged proton transfer and role of hydration and conformational dynamics
 • Novel multiscale computational approaches (incl. machine learning and molecular kinetics)
 • Novel experimental approaches (incl. high resolution and surface enhanced spectroscopies)


Keywords: proton pumping, PCET, multiscale modelling, computer simulations, kinetic experiments


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

Electron and proton transfer reactions are widespread in chemistry and biology. Proteins involved in key biological processes such as photosynthesis, cell respiration and nitrogen fixation perform multiple electron and proton transfer reactions that are often coupled to hydration/dehydration events and conformational transitions. Understanding such processes is central to the development of novel sustainable energy-generating devices and chemical compounds that can be used to treat diseases caused by protein dysfunction. However, due to difficulties in obtaining dynamical data from structural biology approaches, time-resolved spectroscopy, electrochemical studies and multiscale computations such as molecular dynamics simulations and quantum chemistry are the methods of choice. Computational approaches when combined with biochemical/biophysical experiments allow us to achieve an unparalleled view at high spatial and temporal resolutions and delve deeply into the mechanism of enzymes. In this Research Topic, we will cover the latest developments in the field of redox-coupled proton pumping studied with experimental and/or computational approaches, including new methodological developments and improvements.

Even though reactions involving a single electron and/or a proton are simple, it is extremely challenging to study these at an atomistic level. This is due to the very large number of degrees of freedom and complexity of surroundings that involves very diverse molecules such as lipids, proteins, water and ions. Central questions include: how are long-ranged electron-proton coupling achieved in bioenergetic enzymes with high thermodynamic and kinetic efficiency? What are those microscopic gates and valves that prevent unwanted reactions to occur? Structural approaches such as cryo EM and time-resolved spectroscopic experiments are the methods of choice to study such aspects, combined with multiscale computer simulations utilizing high-performance supercomputing platforms. Such interdisciplinary approaches are key to understand the biological energy transduction and its role in human health, as well as bacteria and other bioenergetics systems.

Reviews and Original Research articles are welcome on the topics mentioned below:

 • Theory, modeling and experiments of proton-coupled electron transfer (PCET) events, in chemistry and biology
 • Modeling and simulations of enzymes catalyzing electron and proton transfer
 • Long-ranged proton transfer and role of hydration and conformational dynamics
 • Novel multiscale computational approaches (incl. machine learning and molecular kinetics)
 • Novel experimental approaches (incl. high resolution and surface enhanced spectroscopies)


Keywords: proton pumping, PCET, multiscale modelling, computer simulations, kinetic experiments


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

19 June 2020 Abstract
18 December 2020 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

19 June 2020 Abstract
18 December 2020 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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